|
ABINIT
... is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis - [BE > e] AMBER
Assisted Model Building with Energy Refinement - [USA > e] Avogadro
... is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas - [USA > e] CCL Software List
A gateway to the archives of software (and tips on software use/installation) that accummulated on CCL over the years, initially as an FTP site - [USA > e] EPSRC National Service for Computational Chemistry Software
NSCCS provides access to software, specialist consultation, computing resources and software training to support UK academics working across all fields of chemistry - [UK > e] Extensible Computational Chemistry Environment, ECCE
... provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework - [USA > e] Virtual Computational Chemistry Laboratory
This site provides free on-line tools, which we hope you will find helpful in performing computational chemistry, ADME/T and chemoinformatics tasks - [D > e] WebMO
... is a World Wide Web-based interface to computational chemistry packages. WebMO is available for free and is installed on a unix or Linux system - [e]
| 
